Phosmet_CONF36_gas

Title:	Phosmet_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381219
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF36_gas
S	-1.502435	-1.143697	1.507046
S	-3.321292	1.582692	1.112213
P	-2.027467	0.447592	0.281147
O	0.481807	-1.191600	-2.155757
O	1.753323	-1.227361	2.224874
O	-2.434356	-0.180279	-1.142436
O	-0.597306	1.076181	-0.086454
N	0.851274	-1.429210	0.114432
C	2.306603	-0.077874	-1.022711
C	2.689522	-0.076166	0.306175
C	1.108253	-0.936863	-1.166277
C	1.758811	-0.950995	1.059683
C	-0.344144	-2.120691	0.464306
C	2.990097	0.646420	-1.975350
C	3.769339	0.660011	0.744598
C	4.081489	1.394419	-1.544748
C	4.462809	1.403030	-0.205941
C	-3.719286	-0.762895	-1.313799
C	-0.523724	2.219103	-0.938517
H	-0.837618	-2.446056	-0.448184
H	-0.121151	-2.994152	1.076623
H	2.687302	0.632238	-3.013763
H	4.060553	0.661852	1.786236
H	4.643479	1.980768	-2.259294
H	5.312931	1.998871	0.098055
H	-3.765877	-1.122093	-2.338749
H	-4.509593	-0.031043	-1.143227
H	-3.866795	-1.604613	-0.633080
H	0.498062	2.585442	-0.878479
H	-1.208060	3.000364	-0.604307
H	-0.750558	1.949134	-1.969805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.839419
S1	P3	2.076220
S2	P3	1.911310
P3	O6	1.608219
P3	O7	1.604872
O4	C11	1.198497
O5	C12	1.197530
O6	C18	1.421215
O7	C19	1.427479
N8	C12	1.394924
N8	C11	1.395944
N8	C13	1.424634
C9	C14	1.378146
C9	C11	1.481390
C9	C10	1.382956
C10	C12	1.483011
C10	C15	1.378469
C13	H20	1.087206
C13	H21	1.089767
C14	C16	1.391423
C14	H22	1.081752
C15	C17	1.391583
C15	H23	1.081582
C16	C17	1.392079
C16	H24	1.081764
C17	H25	1.081734
C18	H26	1.087068
C18	H28	1.092532
C18	H27	1.090545
C19	H30	1.091046
C19	H31	1.089905
C19	H29	1.087132

Total SCF energy

	Value	Units
Total Energy	-1920.00123434	Eh
Nuclear Repulsion	2001.26185445	Eh
Electronic Energy	-3921.26308879	Eh
One Electron Energy	-6621.46761652	Eh
Two Electron Energy	2700.20452773	Eh
Potential Energy	-3834.78327341	Eh
Kinetic Energy	1914.78203907	Eh
Virial Ratio	2.00272574
Dispersion correction	-0.018053693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72372	-2.44570	1.27802
y	3.71972	-3.60066	0.11906
z	-9.97242	8.55214	-1.42029
μ [Debye]			4.86589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00123434	Eh
Final Single Point Energy	-1920.01928803
Nuclear Repulsion	2001.26185445	Eh
Dispersion correction	-0.018053693	Eh

Report data

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